1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C25H40N2O3 — CID 54065612

About 1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 54065612) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 54065612
• Molecular Formula: C25H40N2O3
• Molecular Weight: 416.61 g/mol
• Exact Mass: 416.30
• IUPAC Name: 1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(C2CCCCC2)OC(C)C(C)O1
• InChI: InChI=1S/C25H40N2O3/c1-16(2)21-13-10-14-22(17(3)4)23(21)27-24(28)26-15-25(20-11-8-7-9-12-20)29-18(5)19(6)30-25/h10,13-14,16-20H,7-9,11-12,15H2,1-6H3,(H2,26,27,28)
• InChIKey: MCSQNQYLUHMQNJ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.61
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 54065612) is 1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(C2CCCCC2)OC(C)C(C)O1.

What is the InChIKey of 1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is MCSQNQYLUHMQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-16(2)21-13-10-14-22(17(3)4)23(21)27-24(28)26-15-25(20-11-8-7-9-12-20)29-18(5)19(6)30-25/h10,13-14,16-20H,7-9,11-12,15H2,1-6H3,(H2,26,27,28).

What are the key properties of 1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea?

1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 416.61 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl)methyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 54065612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).